Chemical Components in the PDB

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KBY : Summary

Code

KBY

One-letter code

X

Molecule name

N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
OpenEye OEToolkits 2.0.6 2-[[(3~{R})-4-(4-~{tert}-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]phenyl]carbonylamino]butanoyl]amino]ethanoic acid

Formula

C34 H43 N3 O7 S2

Formal charge

0

Molecular weight

669.851 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
SMILES CACTVS 3.385 COc1ccc(Sc2ccc(cc2C(=O)N[CH](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)NC(Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(Sc2ccc(cc2C(=O)N[C@@H](CC(=O)NCC(O)=O)Cc3ccc(cc3)C(C)(C)C)[S](=O)(=O)N(C)C(C)C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)N[C@H](Cc2ccc(cc2)C(C)(C)C)CC(=O)NCC(=O)O)Sc3ccc(cc3)OC

IUPAC InChI

InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1

IUPAC InChI key

POBZRCRFILRWTQ-RUZDIDTESA-N

Has sub-components

 KBS , KBV , GLY
KBY

wwPDB Information

Atom count

89 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned